General Information of the Compound
Compound ID
CP0443742
Compound Name
N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylindol-5-yl]acetamide
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Structure
Formula
C21H19N7O
Molecular Weight
385.431
Canonical SMILES
CC(=O)Nc1ccc2n(C)cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
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InChI
InChI=1S/C21H19N7O/c1-12(29)24-15-5-6-19-16(7-15)17(11-27(19)2)18-8-20(25-14-3-4-14)28-21(26-18)13(9-22)10-23-28/h5-8,10-11,14,25H,3-4H2,1-2H3,(H,24,29)
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InChIKey
QRFPAAIZIPRHSO-UHFFFAOYSA-N
Physicochemical Property
logP
3.29238
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
100.04
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 70688570
ChEMBL ID
CHEMBL2062580
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01210, Casein kinase II subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 27 nM
   TI
   LI
   LO
   TS
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 6000 nM
   TI
   LI
   LO
   TS